[phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate

C15H13IO3S — CID 10873062

IUPAC[phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate
SMILESCS(=O)(=O)OI(C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C15H13IO3S/c1-20(17,18)19-16(15-10-6-3-7-11-15)13-12-14-8-4-2-5-9-14/h2-11H,1H3
InChIKeyHVDUKNKIVXNKSQ-UHFFFAOYSA-N
MW400.24 g/mol
LogP3.26
Rot. Bonds3

About [phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate

[phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate (PubChem CID 10873062) has the molecular formula C15H13IO3S and a molecular weight of 400.24 g/mol. Its IUPAC name is [phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate.

Molecular Properties

Compound Name[phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate
PubChem CID10873062
Molecular FormulaC15H13IO3S
Molecular Weight400.24 g/mol
Exact Mass399.96
IUPAC Name[phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate
SMILESCS(=O)(=O)OI(C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C15H13IO3S/c1-20(17,18)19-16(15-10-6-3-7-11-15)13-12-14-8-4-2-5-9-14/h2-11H,1H3
InChIKeyHVDUKNKIVXNKSQ-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate
CID 134904961
[pent-1-ynyl(phenyl)-λ3-iodanyl] methanesulfonate
CID 134894122
(4,4-dimethyl-1-phenylpent-1-yn-3-yl) methanesulfonate
CID 134890858
2-phenylethynylbenzene;hydrofluoride
CID 158259923
(1,1-dichloro-4-phenylbut-1-en-3-yn-2-yl) methanesulfonate
CID 11162108
[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] methanesulfonate
CID 139878221
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
[dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134875245
benzonitrile;sulfamide
CID 159924446
[octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134929766
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013

Frequently Asked Questions

What is the IUPAC name of [phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate?
The IUPAC name of [phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate (CID 10873062) is [phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate.
What is the SMILES notation for [phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate?
The canonical SMILES for [phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate is CS(=O)(=O)OI(C#Cc1ccccc1)c1ccccc1.
What is the InChIKey of [phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate?
The InChIKey is HVDUKNKIVXNKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IO3S/c1-20(17,18)19-16(15-10-6-3-7-11-15)13-12-14-8-4-2-5-9-14/h2-11H,1H3.
What are the key properties of [phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate?
[phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate has a molecular weight of 400.24 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate is sourced from PubChem (CID 10873062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).